N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H24FN7O2 — CID 118482100

IUPACN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(OC)c(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)c1F
InChIInChI=1S/C25H24FN7O2/c1-34-21-8-9-22(35-2)23(26)19(21)12-27-24-20-15-33(31-25(20)29-16-28-24)14-18-6-4-17(5-7-18)13-32-11-3-10-30-32/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29,31)
InChIKeyPZUBYULNIKYRON-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.89
Rot. Bonds9

About N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482100) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118482100
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(OC)c(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)c1F
InChIInChI=1S/C25H24FN7O2/c1-34-21-8-9-22(35-2)23(26)19(21)12-27-24-20-15-33(31-25(20)29-16-28-24)14-18-6-4-17(5-7-18)13-32-11-3-10-30-32/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29,31)
InChIKeyPZUBYULNIKYRON-UHFFFAOYSA-N
XLogP3.89
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482344
3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 118482220
N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482114
N-[[3-(aminomethyl)phenyl]methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482532
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482457
5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482512
2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482168
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482573
2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile
CID 118488990
tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 118482581
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296
2-fluoro-4-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]benzonitrile
CID 118481970

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482100) is N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(OC)c(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)c1F.
What is the InChIKey of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PZUBYULNIKYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-34-21-8-9-22(35-2)23(26)19(21)12-27-24-20-15-33(31-25(20)29-16-28-24)14-18-6-4-17(5-7-18)13-32-11-3-10-30-32/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29,31).
What are the key properties of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 473.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).